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global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
3OC 3OC '(1R)-3-oxocyclohexanecarboxylic acid' non-polymer 19 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3OC
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
3OC OAB O OC -0.500 0.000 0.000 0.000
3OC CAI C C 0.000 -0.904 -0.848 -0.168
3OC OAC O OC -0.500 -0.638 -1.948 -0.701
3OC CAJ C CH1 0.000 -2.313 -0.546 0.274
3OC HAJ H H 0.000 -2.325 -0.355 1.356
3OC CAF C CH2 0.000 -3.215 -1.740 -0.043
3OC HAFA H H 0.000 -2.809 -2.635 0.433
3OC HAF H H 0.000 -3.248 -1.889 -1.125
3OC CAG C CH2 0.000 -2.827 0.692 -0.470
3OC HAG H H 0.000 -2.732 0.544 -1.548
3OC HAGA H H 0.000 -2.251 1.571 -0.172
3OC CAH C C 0.000 -4.283 0.897 -0.113
3OC OAA O O 0.000 -4.679 1.970 0.275
3OC CAE C CH2 0.000 -5.227 -0.274 -0.255
3OC HAE H H 0.000 -5.359 -0.520 -1.311
3OC HAEA H H 0.000 -6.196 -0.025 0.182
3OC CAD C CH2 0.000 -4.627 -1.477 0.481
3OC HADA H H 0.000 -5.251 -2.357 0.309
3OC HAD H H 0.000 -4.586 -1.265 1.551
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
3OC OAB n/a CAI START
3OC CAI OAB CAJ .
3OC OAC CAI . .
3OC CAJ CAI CAG .
3OC HAJ CAJ . .
3OC CAF CAJ HAF .
3OC HAFA CAF . .
3OC HAF CAF . .
3OC CAG CAJ CAH .
3OC HAG CAG . .
3OC HAGA CAG . .
3OC CAH CAG CAE .
3OC OAA CAH . .
3OC CAE CAH CAD .
3OC HAE CAE . .
3OC HAEA CAE . .
3OC CAD CAE HAD .
3OC HADA CAD . .
3OC HAD CAD . END
3OC CAF CAD . ADD
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
3OC CAF CAD single 1.524 0.020
3OC CAF CAJ single 1.524 0.020
3OC CAD CAE single 1.524 0.020
3OC CAE CAH single 1.510 0.020
3OC OAA CAH double 1.220 0.020
3OC CAH CAG single 1.510 0.020
3OC CAG CAJ single 1.524 0.020
3OC CAJ CAI single 1.500 0.020
3OC OAC CAI deloc 1.250 0.020
3OC CAI OAB deloc 1.250 0.020
3OC HAF CAF single 1.092 0.020
3OC HAFA CAF single 1.092 0.020
3OC HAD CAD single 1.092 0.020
3OC HADA CAD single 1.092 0.020
3OC HAE CAE single 1.092 0.020
3OC HAEA CAE single 1.092 0.020
3OC HAG CAG single 1.092 0.020
3OC HAGA CAG single 1.092 0.020
3OC HAJ CAJ single 1.099 0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
3OC OAB CAI OAC 123.000 3.000
3OC OAB CAI CAJ 118.500 3.000
3OC OAC CAI CAJ 118.500 3.000
3OC CAI CAJ HAJ 108.810 3.000
3OC CAI CAJ CAF 109.470 3.000
3OC CAI CAJ CAG 109.470 3.000
3OC HAJ CAJ CAF 108.340 3.000
3OC HAJ CAJ CAG 108.340 3.000
3OC CAF CAJ CAG 109.470 3.000
3OC CAJ CAF HAFA 109.470 3.000
3OC CAJ CAF HAF 109.470 3.000
3OC CAJ CAF CAD 111.000 3.000
3OC HAFA CAF HAF 107.900 3.000
3OC HAFA CAF CAD 109.470 3.000
3OC HAF CAF CAD 109.470 3.000
3OC CAJ CAG HAG 109.470 3.000
3OC CAJ CAG HAGA 109.470 3.000
3OC CAJ CAG CAH 109.470 3.000
3OC HAG CAG HAGA 107.900 3.000
3OC HAG CAG CAH 109.470 3.000
3OC HAGA CAG CAH 109.470 3.000
3OC CAG CAH OAA 120.500 3.000
3OC CAG CAH CAE 120.000 3.000
3OC OAA CAH CAE 120.500 3.000
3OC CAH CAE HAE 109.470 3.000
3OC CAH CAE HAEA 109.470 3.000
3OC CAH CAE CAD 109.470 3.000
3OC HAE CAE HAEA 107.900 3.000
3OC HAE CAE CAD 109.470 3.000
3OC HAEA CAE CAD 109.470 3.000
3OC CAE CAD HADA 109.470 3.000
3OC CAE CAD HAD 109.470 3.000
3OC CAE CAD CAF 111.000 3.000
3OC HADA CAD HAD 107.900 3.000
3OC HADA CAD CAF 109.470 3.000
3OC HAD CAD CAF 109.470 3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
3OC var_1 OAB CAI CAJ CAG 60.107 20.000 3
3OC var_2 CAI CAJ CAF CAD 180.000 20.000 3
3OC var_3 CAJ CAF CAD CAE 60.000 20.000 3
3OC var_4 CAI CAJ CAG CAH 180.000 20.000 3
3OC var_5 CAJ CAG CAH CAE -60.000 20.000 3
3OC var_6 CAG CAH CAE CAD 60.000 20.000 3
3OC var_7 CAH CAE CAD CAF -60.000 20.000 3
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
3OC chir_01 CAJ CAF CAG CAI positiv
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
3OC plan-1 CAH 0.020
3OC plan-1 CAE 0.020
3OC plan-1 OAA 0.020
3OC plan-1 CAG 0.020
3OC plan-2 CAI 0.020
3OC plan-2 CAJ 0.020
3OC plan-2 OAC 0.020
3OC plan-2 OAB 0.020
# ------------------------------------------------------
|
